| Year |
Citation |
Score |
| 2024 |
Hait D, Lahana D, Fajen OJ, Paz ASP, Unzueta PA, Rana B, Lu L, Wang Y, Kjønstad EF, Koch H, Martínez TJ. Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning. The Journal of Chemical Physics. 160. PMID 38912674 DOI: 10.1063/5.0203800 |
0.33 |
|
| 2024 |
Folkestad SD, Paul AC, Paul Née Matveeva R, Reinholdt P, Coriani S, Odelius M, Koch H. Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium. Journal of Chemical Theory and Computation. PMID 38713524 DOI: 10.1021/acs.jctc.4c00105 |
0.611 |
|
| 2024 |
Folkestad SD, Paul AC, Paul Née Matveeva R, Coriani S, Odelius M, Iannuzzi M, Koch H. Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory. Nature Communications. 15: 3551. PMID 38670938 DOI: 10.1038/s41467-024-47690-x |
0.614 |
|
| 2024 |
Dey S, Folkestad SD, Paul AC, Koch H, Krylov AI. Core-ionization spectrum of liquid water. Physical Chemistry Chemical Physics : Pccp. PMID 38174659 DOI: 10.1039/d3cp02499g |
0.345 |
|
| 2023 |
Folkestad SD, Paul AC, Ponzi A, Grazioli C, Coreno M, de Simone M, Koch H, Coriani S. Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy. The Journal of Physical Chemistry. A. PMID 38084657 DOI: 10.1021/acs.jpca.3c06703 |
0.638 |
|
| 2023 |
Angelico S, Haugland TS, Ronca E, Koch H. Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling. The Journal of Chemical Physics. 159. PMID 38051099 DOI: 10.1063/5.0172764 |
0.312 |
|
| 2023 |
Folkestad SD, Koch H. Triplet Excited States with Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 37966896 DOI: 10.1021/acs.jctc.3c00763 |
0.477 |
|
| 2023 |
Balbi A, Skeidsvoll AS, Koch H. Coupled Cluster Simulation of Impulsive Stimulated X-ray Raman Scattering. The Journal of Physical Chemistry. A. 127: 8676-8684. PMID 37812082 DOI: 10.1021/acs.jpca.3c03678 |
0.346 |
|
| 2023 |
Folkestad SD, Sannes BS, Koch H. Entanglement coupled cluster theory: Exact spin-adaptation. The Journal of Chemical Physics. 158. PMID 37306953 DOI: 10.1063/5.0144694 |
0.38 |
|
| 2023 |
Kjønstad EF, Koch H. Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. The Journal of Chemical Physics. 158. PMID 37096851 DOI: 10.1063/5.0145189 |
0.363 |
|
| 2022 |
Paul AC, Folkestad SD, Myhre RH, Koch H. Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3. Journal of Chemical Theory and Computation. PMID 35921447 DOI: 10.1021/acs.jctc.2c00164 |
0.404 |
|
| 2022 |
Schnack-Petersen AK, Koch H, Coriani S, Kjønstad EF. Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals. The Journal of Chemical Physics. 156: 244111. PMID 35778080 DOI: 10.1063/5.0087261 |
0.581 |
|
| 2022 |
Moitra T, Paul AC, Decleva P, Koch H, Coriani S. Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum. Physical Chemistry Chemical Physics : Pccp. PMID 35322814 DOI: 10.1039/d1cp04695k |
0.628 |
|
| 2022 |
Fedotov DA, Paul AC, Koch H, Santoro F, Coriani S, Improta R. Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study. Physical Chemistry Chemical Physics : Pccp. 24: 4987-5000. PMID 35142309 DOI: 10.1039/d1cp04340d |
0.599 |
|
| 2021 |
Hutcheson A, Paul AC, Myhre RH, Koch H, Høyvik IM. Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry. PMID 33973669 DOI: 10.1002/jcc.26553 |
0.402 |
|
| 2021 |
Gulania S, Kjønstad EF, Stanton JF, Koch H, Krylov AI. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. The Journal of Chemical Physics. 154: 114115. PMID 33752380 DOI: 10.1063/5.0041822 |
0.32 |
|
| 2021 |
Goletto L, Giovannini T, Folkestad SD, Koch H. Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions. Physical Chemistry Chemical Physics : Pccp. 23: 4413-4425. PMID 33594397 DOI: 10.1039/d0cp06359b |
0.348 |
|
| 2021 |
Wolf TJA, Paul AC, Folkestad SD, Myhre RH, Cryan JP, Berrah N, Bucksbaum PH, Coriani S, Coslovich G, Feifel R, Martinez TJ, Moeller SP, Mucke M, Obaid R, Plekan O, ... ... Koch H, et al. Transient resonant Auger-Meitner spectra of photoexcited thymine. Faraday Discussions. PMID 33566045 DOI: 10.1039/d0fd00112k |
0.557 |
|
| 2021 |
Fedotov DA, Paul AC, Posocco P, Santoro F, Garavelli M, Koch H, Coriani S, Improta R. Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. Journal of Chemical Theory and Computation. PMID 33529532 DOI: 10.1021/acs.jctc.0c01150 |
0.588 |
|
| 2021 |
Folkestad SD, Kjønstad EF, Goletto L, Koch H. Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 33417769 DOI: 10.1021/acs.jctc.0c00590 |
0.396 |
|
| 2020 |
Paul AC, Myhre RH, Koch H. New and Efficient Implementation of CC3. Journal of Chemical Theory and Computation. PMID 33263255 DOI: 10.1021/acs.jctc.0c00686 |
0.353 |
|
| 2020 |
Folkestad SD, Koch H. Equation-of-motion MLCCSD and CCSD-in-HF oscillator strengths and their application to core excitations. Journal of Chemical Theory and Computation. PMID 32955866 DOI: 10.1021/acs.jctc.0c00707 |
0.369 |
|
| 2020 |
Kjønstad EF, Folkestad SD, Koch H. Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. The Journal of Chemical Physics. 153: 014104. PMID 32640809 DOI: 10.1063/5.0010989 |
0.337 |
|
| 2020 |
Moitra T, Ponzi A, Koch H, Coriani S, Decleva P. Accurate Description of Photoionization Dynamical Parameters. The Journal of Physical Chemistry Letters. 5330-5337. PMID 32501713 DOI: 10.1021/acs.jpclett.0c01337 |
0.641 |
|
| 2020 |
Folkestad SD, Kjønstad EF, Myhre RH, Andersen JH, Balbi A, Coriani S, Giovannini T, Goletto L, Haugland TS, Hutcheson A, Høyvik IM, Moitra T, Paul AC, Scavino M, Skeidsvoll AS, ... ... Koch H, et al. e 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. The Journal of Chemical Physics. 152: 184103. PMID 32414265 DOI: 10.1063/5.0004713 |
0.599 |
|
| 2019 |
Folkestad SD, Koch H. Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitals. Journal of Chemical Theory and Computation. PMID 31743013 DOI: 10.1021/acs.jctc.9b00701 |
0.378 |
|
| 2019 |
Faber R, Kjønstad EF, Koch H, Coriani S. Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges. The Journal of Chemical Physics. 151: 144107. PMID 31615219 DOI: 10.1063/1.5112164 |
0.581 |
|
| 2019 |
Myhre RH, Coriani S, Koch H. X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. The Journal of Physical Chemistry. A. PMID 31549830 DOI: 10.1021/Acs.Jpca.9B06590 |
0.686 |
|
| 2019 |
Kjønstad EF, Koch H. An orbital invariant similarity constrained coupled cluster model. Journal of Chemical Theory and Computation. PMID 31487174 DOI: 10.1021/acs.jctc.9b00702 |
0.426 |
|
| 2018 |
Fales BS, Seritan S, Settje NF, Levine BG, Koch H, Martínez TJ. Large Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. PMID 29889519 DOI: 10.1021/Acs.Jctc.8B00382 |
0.332 |
|
| 2018 |
Myhre RH, Wolf TJA, Cheng L, Nandi S, Coriani S, Gühr M, Koch H. A theoretical and experimental benchmark study of core-excited states in nitrogen. The Journal of Chemical Physics. 148: 064106. PMID 29448773 DOI: 10.1063/1.5011148 |
0.68 |
|
| 2017 |
Kjønstad EF, Myhre RH, Martínez TJ, Koch H. Crossing conditions in coupled cluster theory. The Journal of Chemical Physics. 147: 164105. PMID 29096474 DOI: 10.1063/1.4998724 |
0.404 |
|
| 2017 |
Kjønstad EF, Koch H. Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters. 4801-4807. PMID 28927266 DOI: 10.1021/acs.jpclett.7b02118 |
0.406 |
|
| 2017 |
Vinje J, Falck M, Mazzola F, Cooil SP, Koch H, Høyvik IM, Wells J. Tautomerisation of thymine using ultraviolet light. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28835097 DOI: 10.1021/acs.langmuir.7b02473 |
0.306 |
|
| 2017 |
Høyvik IM, Myhre RH, Koch H. Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. The Journal of Chemical Physics. 146: 144109. PMID 28411605 DOI: 10.1063/1.4979908 |
0.405 |
|
| 2016 |
Coriani S, Koch H. Erratum: "Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework" [J. Chem. Phys. 143, 181103 (2015)]. The Journal of Chemical Physics. 145: 149901. PMID 27782510 DOI: 10.1063/1.4964714 |
0.578 |
|
| 2016 |
Myhre RH, Koch H. The multilevel CC3 coupled cluster model. The Journal of Chemical Physics. 145: 044111. PMID 27475352 DOI: 10.1063/1.4959373 |
0.393 |
|
| 2016 |
Myhre RH, Coriani S, Koch H. Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 27182829 DOI: 10.1021/Acs.Jctc.6B00216 |
0.67 |
|
| 2016 |
Haghdani S, Åstrand PO, Koch H. Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. 12: 535-48. PMID 26672621 DOI: 10.1021/acs.jctc.5b00721 |
0.325 |
|
| 2015 |
Coriani S, Koch H. Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. The Journal of Chemical Physics. 143: 181103. PMID 26567637 DOI: 10.1063/1.4935712 |
0.663 |
|
| 2014 |
Egidi F, Segado M, Koch H, Cappelli C, Barone V. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. The Journal of Chemical Physics. 141: 224114. PMID 25494739 DOI: 10.1063/1.4903307 |
0.397 |
|
| 2014 |
Myhre RH, Sánchez de Merás AM, Koch H. Multi-level coupled cluster theory. The Journal of Chemical Physics. 141: 224105. PMID 25494730 DOI: 10.1063/1.4903195 |
0.413 |
|
| 2014 |
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, ... ... Koch H, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.784 |
|
| 2010 |
Sánchez de Merás AM, Koch H, Cuesta IG, Boman L. Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations. The Journal of Chemical Physics. 132: 204105. PMID 20515086 DOI: 10.1063/1.3431622 |
0.306 |
|
| 2009 |
Capelo SB, Fernández B, Koch H, Felker PM. The benzene-argon ground-state intermolecular potential energy surface revisited Journal of Physical Chemistry A. 113: 5212-5216. PMID 19354204 DOI: 10.1021/Jp9012174 |
0.325 |
|
| 2009 |
Boman L, Koch H. Coupled cluster response theory in parameter subspaces International Journal of Quantum Chemistry. 109: 708-716. DOI: 10.1002/QUA.21898 |
0.322 |
|
| 2007 |
Fernández B, Pedersen TB, Sánchez de Merás A, Koch H. Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes Chemical Physics Letters. 441: 332-335. DOI: 10.1016/J.CPLETT.2007.05.017 |
0.394 |
|
| 2006 |
van der Avoird A, Bondo Pedersen T, Dhont GS, Fernández B, Koch H. Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex. The Journal of Chemical Physics. 124: 204315. PMID 16774340 DOI: 10.1063/1.2200345 |
0.352 |
|
| 2004 |
Pedersen TB, Sánchez de Merás AM, Koch H. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions. The Journal of Chemical Physics. 120: 8887-97. PMID 15267824 DOI: 10.1063/1.1705575 |
0.409 |
|
| 2003 |
Lee S, Chung JS, Felker PM, Cacheiro JL, Fernández B, Pedersen TB, Koch H. Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex Journal of Chemical Physics. 119: 12956-12964. DOI: 10.1063/1.1628217 |
0.392 |
|
| 2003 |
López Cacheiro J, Fernández B, Koch H, Makarewicz J, Hald K, Jørgensen P. Benzene–argon triplet intermolecular potential energy surface The Journal of Chemical Physics. 119: 4762-4767. DOI: 10.1063/1.1594714 |
0.577 |
|
| 2003 |
Garcı́a-Cuesta I, Sánchez de Merás AMJ, Koch H. Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene The Journal of Chemical Physics. 118: 8216-8222. DOI: 10.1063/1.1565999 |
0.465 |
|
| 2003 |
Lee S, Romascan J, Felker PM, Pedersen TB, Fernández B, Koch H. Study of the benzene·N2 intermolecular potential-energy surface Journal of Chemical Physics. 118: 1230-1241. DOI: 10.1063/1.1527925 |
0.359 |
|
| 2002 |
Rizzo A, Hättig C, Fernández B, Koch H. The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients The Journal of Chemical Physics. 117: 2609-2618. DOI: 10.1063/1.1491402 |
0.527 |
|
| 2002 |
Hald K, Jørgensen P, Christiansen O, Koch H. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections The Journal of Chemical Physics. 116: 5963-5970. DOI: 10.1063/1.1457431 |
0.733 |
|
| 2001 |
Pedersen TB, Fernández B, Koch H. Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals The Journal of Chemical Physics. 114: 6983-6993. DOI: 10.1063/1.1358866 |
0.335 |
|
| 2001 |
Sánchez de Merás AM, Cuesta IG, Koch H. A coupled cluster calculation of the spectrum of urea Chemical Physics Letters. 348: 469-476. DOI: 10.1016/S0009-2614(01)01164-2 |
0.413 |
|
| 2000 |
Bak KL, Koch H, Oddershede J, Christiansen O, Sauer SPA. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene The Journal of Chemical Physics. 112: 4173-4185. DOI: 10.1063/1.480963 |
0.615 |
|
| 2000 |
Mayor-López MJ, Lüthi HP, Koch H, Morgantini PY, Weber J. Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene? The Journal of Chemical Physics. 113: 8009-8014. DOI: 10.1063/1.1316031 |
0.398 |
|
| 1999 |
Koch H, Hättig C, Larsen H, Olsen J, Jo/rgensen P, Fernández B, Rizzo A. The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients The Journal of Chemical Physics. 111: 10108-10118. DOI: 10.1063/1.480362 |
0.654 |
|
| 1999 |
Hättig C, Larsen H, Olsen J, Jo/rgensen P, Koch H, Fernández B, Rizzo A. The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2 The Journal of Chemical Physics. 111: 10099-10107. DOI: 10.1063/1.480361 |
0.729 |
|
| 1999 |
Pedersen TB, Koch H, Hättig C. Gauge invariant coupled cluster response theory The Journal of Chemical Physics. 110: 8318-8327. DOI: 10.1063/1.478742 |
0.646 |
|
| 1999 |
Pedersen TB, Koch H, Ruud K. Coupled cluster response calculation of natural chiroptical spectra The Journal of Chemical Physics. 110: 2883-2892. DOI: 10.1063/1.477931 |
0.443 |
|
| 1999 |
Fernández B, Hättig C, Koch H, Rizzo A. Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2 The Journal of Chemical Physics. 110: 2872-2882. DOI: 10.1063/1.477930 |
0.616 |
|
| 1998 |
Hättig C, Koch H, Jo/rgensen P. Comment on “Response to ‘Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” ’ ” [J. Chem. Phys. 109, 9201 (1998)] The Journal of Chemical Physics. 109: 9204-9204. DOI: 10.1063/1.477462 |
0.583 |
|
| 1998 |
Hättig C, Koch H, Jo/rgensen P. Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” [J. Chem. Phys. 107, 10823 (1997)] The Journal of Chemical Physics. 109: 3293-3295. DOI: 10.1063/1.476512 |
0.604 |
|
| 1998 |
Christiansen O, Halkier A, Koch H, Jo/rgensen P, Helgaker T. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties The Journal of Chemical Physics. 108: 2801-2816. DOI: 10.1063/1.475671 |
0.661 |
|
| 1998 |
Koch H, Fernández B, Christiansen O. The benzene–argon complex: A ground and excited state ab initio study The Journal of Chemical Physics. 108: 2784-2790. DOI: 10.1063/1.475669 |
0.645 |
|
| 1998 |
Ruud K, Ågren H, Dahle P, Helgaker T, Rizzo A, Coriani S, Koch H, Sylvester-Hvid KO, Mikkelsen KV. The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model The Journal of Chemical Physics. 108: 599-603. DOI: 10.1063/1.475422 |
0.557 |
|
| 1998 |
Pedersen TB, Koch H. Gauge invariance of the coupled cluster oscillator strength Chemical Physics Letters. 293: 251-260. DOI: 10.1016/S0009-2614(98)00722-2 |
0.316 |
|
| 1998 |
Christiansen O, Bak KL, Koch H, Sauer SP. A second-order doubles correction to excitation energies in the random-phase approximation Chemical Physics Letters. 284: 47-55. DOI: 10.1016/S0009-2614(97)01285-2 |
0.602 |
|
| 1997 |
Halkier A, Koch H, Christiansen O, Jo/rgensen P, Helgaker T. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model The Journal of Chemical Physics. 107: 849-866. DOI: 10.1063/1.474384 |
0.688 |
|
| 1997 |
Helgaker T, Klopper W, Koch H, Noga J. Basis-set convergence of correlated calculations on water The Journal of Chemical Physics. 106: 9639-9646. DOI: 10.1063/1.473863 |
0.372 |
|
| 1997 |
Pedersen TB, Koch H. Coupled cluster response functions revisited The Journal of Chemical Physics. 106: 8059-8072. DOI: 10.1063/1.473814 |
0.321 |
|
| 1997 |
Koch H, Christiansen O, Jo/rgensen P, Sanchez de Merás AM, Helgaker T. The CC3 model: An iterative coupled cluster approach including connected triples The Journal of Chemical Physics. 106: 1808-1818. DOI: 10.1063/1.473322 |
0.626 |
|
| 1997 |
Hättig C, Christiansen O, Koch H, Jørgensen P. Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory Chemical Physics Letters. 269: 428-434. DOI: 10.1016/S0009-2614(97)00311-4 |
0.77 |
|
| 1997 |
Klopper W, Noga J, Koch H, Helgaker T. Multiple basis sets in calculations of triples corrections in coupled-cluster theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 164-176. DOI: 10.1007/S002140050250 |
0.477 |
|
| 1997 |
Halkier A, Koch H, Jørgensen P, Christiansen O, Nielsen IMB, Helgaker T. A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 150-157. DOI: 10.1007/S002140050248 |
0.676 |
|
| 1996 |
Olsen J, Christiansen O, Koch H, Jo/rgensen P. Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory The Journal of Chemical Physics. 105: 5082-5090. DOI: 10.1063/1.472352 |
0.676 |
|
| 1996 |
Christiansen O, Koch H, Jo/rgensen P. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies The Journal of Chemical Physics. 105: 1451-1459. DOI: 10.1063/1.472007 |
0.737 |
|
| 1996 |
Christiansen O, Koch H, Halkier A, Jo/rgensen P, Helgaker T, Sánchez de Merás A. Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene The Journal of Chemical Physics. 105: 6921-6939. DOI: 10.1063/1.471985 |
0.766 |
|
| 1996 |
Koch H, Jo/rgensen P, Helgaker T. The molecular structure of ferrocene The Journal of Chemical Physics. 104: 9528-9530. DOI: 10.1063/1.471695 |
0.506 |
|
| 1996 |
Olsen J, Jo/rgensen P, Koch H, Balkova A, Bartlett RJ. Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions The Journal of Chemical Physics. 104: 8007-8015. DOI: 10.1063/1.471518 |
0.732 |
|
| 1996 |
Koch H, Sánchez de Merás A, Helgaker T, Christiansen O. The integral‐direct coupled cluster singles and doubles model The Journal of Chemical Physics. 104: 4157-4165. DOI: 10.1063/1.471227 |
0.607 |
|
| 1996 |
Christiansen O, Koch H, Jørgensen P, Helgaker T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene Chemical Physics Letters. 263: 530-539. DOI: 10.1016/S0009-2614(96)01245-6 |
0.753 |
|
| 1996 |
Christiansen O, Olsen J, Jørgensen P, Koch H, Malmqvist P. On the inherent divergence in the Møller-Plesset series. The neon atom — a test case Chemical Physics Letters. 261: 369-378. DOI: 10.1016/0009-2614(96)00974-8 |
0.749 |
|
| 1996 |
Christiansen O, Koch H, Jørgensen P, Olsen J. Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory Chemical Physics Letters. 256: 185-194. DOI: 10.1016/0009-2614(96)00394-6 |
0.795 |
|
| 1996 |
Kobayashi R, Amos RD, Koch H, Jørgensen P. Dynamic CCSD polarisabilities of CHF3 and CHCl3 Chemical Physics Letters. 253: 373-376. DOI: 10.1016/0009-2614(96)00328-4 |
0.63 |
|
| 1996 |
Norman P, Jonsson D, Ågren H, Dahle P, Ruud K, Helgaker T, Koch H. Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes Chemical Physics Letters. 253: 1-7. DOI: 10.1016/0009-2614(96)00246-1 |
0.406 |
|
| 1995 |
Luo Y, gren H, Koch H, Jorgensen P, Helgaker T. Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains. Physical Review. B, Condensed Matter. 51: 14949-14957. PMID 9978448 DOI: 10.1103/Physrevb.51.14949 |
0.597 |
|
| 1995 |
Jaszuński M, Helgaker T, Ruud K, Jørgensen P, Bak KL, Koch H. SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4 Molecular Physics. 85: 671-673. DOI: 10.1080/00268979500101381 |
0.514 |
|
| 1995 |
Christiansen O, Koch H, Jo/rgensen P. Response functions in the CC3 iterative triple excitation model The Journal of Chemical Physics. 103: 7429-7441. DOI: 10.1063/1.470315 |
0.724 |
|
| 1995 |
Koch H, Christiansen O, Jørgensen P, Olsen J. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models Chemical Physics Letters. 244: 75-82. DOI: 10.1016/0009-2614(95)00914-P |
0.784 |
|
| 1995 |
Christiansen O, Koch H, Jørgensen P. The second-order approximate coupled cluster singles and doubles model CC2 Chemical Physics Letters. 243: 409-418. DOI: 10.1016/0009-2614(95)00841-Q |
0.738 |
|
| 1994 |
Kobayashi R, Koch H, Jo/rgensen P. Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function The Journal of Chemical Physics. 101: 4956-4963. DOI: 10.1063/1.467418 |
0.328 |
|
| 1994 |
Koch H, Kobayashi R, Sanchez de Merás A, Jo/rgensen P. Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function The Journal of Chemical Physics. 100: 4393-4400. DOI: 10.1063/1.466321 |
0.394 |
|
| 1994 |
Koch H, Christiansen O, Kobayashi R, Jørgensen P, Helgaker T. A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model Chemical Physics Letters. 228: 233-238. DOI: 10.1016/0009-2614(94)00898-1 |
0.722 |
|
| 1994 |
Kobayashi R, Koch H, Jφrgensen P. Calculation of frequency-dependent polarizabilities using coupled-cluster response theory Chemical Physics Letters. 219: 30-35. DOI: 10.1016/0009-2614(94)00051-4 |
0.483 |
|
| 1994 |
Koch H, Kobayashi R, Jørgensen P. Brueckner coupled cluster response functions International Journal of Quantum Chemistry. 49: 835-848. DOI: 10.1002/Qua.560490607 |
0.623 |
|
| 1993 |
Kobayashi R, Bludský O, Koch H, Jørgensen P. Quartic coupled cluster force fields for the diazene isomers Chemical Physics Letters. 215: 576-581. DOI: 10.1016/0009-2614(93)89358-O |
0.604 |
|
| 1993 |
Koch H, Dalgaard E. Linear superposition of optimized non-orthogonal Slater determinants for singlet states Chemical Physics Letters. 212: 193-200. DOI: 10.1016/0009-2614(93)87129-Q |
0.351 |
|
| 1993 |
Kobayashi R, Koch H, Jørgensen P, Lee TJ. Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties Chemical Physics Letters. 211: 94-100. DOI: 10.1016/0009-2614(93)80057-V |
0.669 |
|
| 1992 |
Koch H, Dalgaard E. A variational matrix decomposition applied to full configuration-interaction calculations Chemical Physics Letters. 198: 51-58. DOI: 10.1016/0009-2614(92)90048-R |
0.346 |
|
| 1990 |
Koch H, Jensen HJA, Jo/rgensen P, Helgaker T. Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O The Journal of Chemical Physics. 93: 3345-3350. DOI: 10.1063/1.458815 |
0.415 |
|
| 1990 |
Koch H, Jo/rgensen P. Coupled cluster response functions The Journal of Chemical Physics. 93: 3333-3344. DOI: 10.1063/1.458814 |
0.321 |
|
| 1990 |
Schins JM, Siebbeles LDA, Los J, Kristensen M, Koch H. Determination of the transition dipole moment μi→b(R) in H2 from the measurement of vibrational wave functions The Journal of Chemical Physics. 93: 3887-3890. DOI: 10.1063/1.458774 |
0.305 |
|
| 1990 |
Koch H, Jensen HJA, Jo/rgensen P, Helgaker T, Scuseria GE, Schaefer HF. Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications The Journal of Chemical Physics. 92: 4924-4940. DOI: 10.1063/1.457710 |
0.403 |
|
| 1988 |
Jørgen H, Jensen A, Koch H, Jørgensen P, Olsen J. Direct iterative RPA calculations. Applications to ethylene, benzene and cytosine Chemical Physics. 119: 297-306. DOI: 10.1016/0301-0104(88)87192-1 |
0.53 |
|
| 1988 |
Koch H, Scuseria GE, Scheiner AC, Schaefer HF. The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory Chemical Physics Letters. 149: 118-122. DOI: 10.1016/0009-2614(88)80360-9 |
0.47 |
|
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